2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone

C24H30N8O2S — CID 143572106

IUPAC2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2cc(CN3CCN(C(=O)CN)CC3)sc2n1
InChIInChI=1S/C24H30N8O2S/c25-13-19-17(2-1-3-20(19)27)22-28-23(32-8-10-34-11-9-32)18-12-16(35-24(18)29-22)15-30-4-6-31(7-5-30)21(33)14-26/h1-3,12-13,25H,4-11,14-15,26-27H2/b25-13+
InChIKeyJYXGECUFGFBRSK-DHRITJCHSA-N
MW494.63 g/mol
LogP1.38
Rot. Bonds6

About 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone

2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 143572106) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
PubChem CID143572106
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC Name2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2cc(CN3CCN(C(=O)CN)CC3)sc2n1
InChIInChI=1S/C24H30N8O2S/c25-13-19-17(2-1-3-20(19)27)22-28-23(32-8-10-34-11-9-32)18-12-16(35-24(18)29-22)15-30-4-6-31(7-5-30)21(33)14-26/h1-3,12-13,25H,4-11,14-15,26-27H2/b25-13+
InChIKeyJYXGECUFGFBRSK-DHRITJCHSA-N
XLogP1.38
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
CID 143572047
2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline
CID 143572141
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one
CID 143572398
2-amino-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 24996702
1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58234093
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
CID 130241822
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
CID 130241905
(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58234040
1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione
CID 123646757
2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanol
CID 174682351
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 130241193
4-[2-(1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24938019

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone (CID 143572106) is 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2cc(CN3CCN(C(=O)CN)CC3)sc2n1.
What is the InChIKey of 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is JYXGECUFGFBRSK-DHRITJCHSA-N. The full InChI is InChI=1S/C24H30N8O2S/c25-13-19-17(2-1-3-20(19)27)22-28-23(32-8-10-34-11-9-32)18-12-16(35-24(18)29-22)15-30-4-6-31(7-5-30)21(33)14-26/h1-3,12-13,25H,4-11,14-15,26-27H2/b25-13+.
What are the key properties of 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 494.63 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143572106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).